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	hartrees
Energy at 0K	-381.040797
Energy at 298.15K	-381.043916
HF Energy	-380.940535
Nuclear repulsion energy	48.531952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3119	0.45
2	A'	3170	3027	2.78
3	A'	2390	2282	86.71
4	A'	1460	1394	0.31
5	A'	1043	996	27.12
6	A'	999	954	0.53
7	A'	744	711	0.47
8	A"	924	883	32.39
9	A"	868	829	27.11

Atom	x (Å)	y (Å)
C1	0.056	1.071
P2	0.056	-0.596
H3	-0.829	1.696
H4	1.003	1.600
H5	-1.355	-0.783

	C1	P2	H3	H4	H5
C1		1.6667	1.0838	1.0850	2.3294
P2	1.6667		2.4572	2.3917	1.4235
H3	1.0838	2.4572		1.8345	2.5342
H4	1.0850	2.3917	1.8345		3.3525
H5	2.3294	1.4235	2.5342	3.3525

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	P2	H5	97.535		P2	C1	H3	125.257
P2	C1	H4	119.213		H3	C1	H4	115.530

All results from a given calculation for CH₂PH (Phosphaethene)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.288
2	P	-0.078
3	H	0.155
4	H	0.153
5	H	0.058

	x	y	z	Total
	-0.549	1.015	0.000	1.154
CHELPG
AIM
ESP

	x	y	z
x	4.552	0.285	0.000
y	0.285	6.628	0.000
z	0.000	0.000	3.432

<r²>	34.439
(<r²>)^1/2	5.868

All results from a given calculation for CH2PH (Phosphaethene)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂PH (Phosphaethene)